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1,2-O-Isopropylidene-Α-D-Glucofuranose
CAS: 18549-40-1 | C9H16O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
18549-40-1
Molecular Formula:
C9H16O6
Molecular Mass:
220.22 g/mol
Names and Synonyms:
1,2-O-Isopropylidene-Α-D-Glucofuranose
α-D-Glucofuranose, 1,2-O-(1-methylethylidene)-
Glucofuranose, 1,2-O-isopropylidene-, α-D-
Glucofuranose, 1,2-O-isopropylidene-
Furo[2,3-d]-1,3-dioxole, α-D-glucofuranose deriv.
1,2-O-(1-Methylethylidene)-α-D-glucofuranose
1,2-O-Isopropylidene-α-D-glucofuranose
1,2-Mono-O-isopropylidene-α-D-glucofuranose
NSC 1697
Identifiers:
SMILES:
CC1(C)O[C@H]2O[C@H]([C@H](O)CO)[C@H](O)[C@H]2O1
InChI:
InChI=1S/C9H16O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4-8,10-12H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1
Key Properties
Melting Point
160-160.5 °C @ Solvent: Ethyl acetate
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.22 g/mol | CAS Common Chemistry |
| 220.221 g/mol | RDKit | |
| 220.094688232 g/mol | RDKit | |
| Canonical SMILES | OCC(O)C1OC2OC(OC2C1O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H16O6/c1-9(2)14-7-5(12)6(4(11)3-10)13-8(7)15-9/h4-8,10-12H,3H2,1-2H3/t4-,5+,6-,7-,8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BGGCXQKYCBBHAH-OZRXBMAMSA-N | CAS Common Chemistry |
| Melting Point | 160-160.5 °C @ Solvent: Ethyl acetate | CAS Common Chemistry |
| Name | 1,2-O-Isopropylidene-α-D-glucofuranose | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 88.38000000000001 Ų | RDKit |
| LogP | -1.4231000000000003 | RDKit |
| Molar Refractivity | 47.797400000000025 | RDKit |
